General Characteristics
2D structure
NatID 1552
Common Name NatID_1552
Molecular Formula C5H3ClO2
Chemical Class Furans > Furoic acid and derivatives
Molecular Weight 129.982 g/mol
Other names 527-69-5

 

Representations
Smiles O=C(Cl)c1ccco1
Inchi InChI=1S/C5H3ClO2/c6-5(7)4-2-1-3-8-4/h1-3H
Inchi Key OFTKFKYVSBNYEC-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 1.66
TPSA 30.21
HBD 0
HBA 2
Rotatable Bonds 1
Aromatic Rings 1
Heavy Atoms 8
Aromatic Carbocycles 0
Aromatic Heterocycles 1
Number of NO 2

 

Experiments
EID Source Semisynthetic? Confidence level References
10232 Monteverdia spinosa No Low Gutiérrez-Nicolás, F., Oberti, J. C., Ravelo, Á. G., & Estévez-Braun, A. (2014). β-Agarofurans and Sesquiterpene Pyridine Alkaloids from Maytenus spinosa. Journal of Natural Products, 77(8), 1853–1863. https://doi.org/10.1021/np500317t

 

Bioassay ID NPASS ID Target Activity type Activity